GENERAL INFO

Title: 000091016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 Cl 1 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1651.22510114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3780 1.6326 -1.1070 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3601 -169.9738 -184.5787 -19.4013 6.2009 -2.6541

JOB |

Energies

Energy Value Units
SCF Done: -1651.22505319 Eh
Zero-point correction 0.486450 Eh
Thermal correction to Energy 0.514879 Eh
Thermal correction to Enthalpy 0.515823 Eh
Thermal correction to Gibbs Free Energy 0.418572 Eh
Sum of electronic and zero-point Energies -1650.738603 Eh
Sum of electronic and thermal Energies -1650.710174 Eh
Sum of electronic and thermal Enthalpies -1650.709230 Eh
Sum of electronic and thermal Free Energies -1650.806481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4169 1.7547 -0.8391 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3257 -168.2982 -184.9273 -18.5327 2.6562 -0.7914

Report data Creative Commons License
This HTML file Creative Commons License